[Wien] Basic query like a beginner

2015-09-03 Thread Dr. K. C. Bhamu 
Hello Wien community

Previously I attacked directly on some complex calculations and got some
errors. So I started from beginning and tried to reproduce the results
given in UG for Ni and TiC.
I am using lates version of Wien2k on Lenovo leptop 4GB ram ifort compiler.

I fellowed strictly process as suggested in UG.

Query about FFC Ni

1. I started with given parameters.

My RMT differes than given one. it is 2.35 while in example it was 2.30.

I did calculation with 2.35rmt and got the following results

The given values in UG are
MMTOT 0.63068
MMINT -0.03130
MMI001 0.66198

I got these

MMTOT 0.63023
MMINT -0.0278
MMI001 0.65372

Then I fixed RMT to 2.30 (also reduced rmt to 2.30 by 2.4 % reduction in
second type of calculation) and hit the save and cleanup command then
initialized with 3000 k points and ran SP calculations with -cc 0.0001

I got these

MMTOT 0.63042
MMINT -0.03150
MMI001 0.66192
These values differs at fourth digit.

*My question for Ni calculation:*

Why this difference occurs?
Can we reduce rmt in fraction?
After fixing rmt manual, should we hit the save ans cleanup command and
start initialization or any thing else?

What is mean by negative sign in MM. I think it is spins are anti aligned
with the angular momentum?

..

*For TiC* (I already posted this query few month ago and got a quick reply
from Prof. Marks)

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html

Reply from Prom Marks was

"You do not have a problem! The charge convergence is very sensitive to
numerical issues, so using -cc 0.0001 demands a lot and is probably not a
good idea"


I ran calculation via w2web and also with terminal with -cc 0.0001
(suggested in UG) or -ec 0.0001.

It conversed again in 14 cycles.

Any comment why it is not conversing at 11 iterations? I want it in
with 11 iterations.

Any comment will be highly appreciated for both the practice: Ni and TiC.

Sincerely

Bhamu
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[Wien] EFG dependence on magnetic field

2015-09-03 Thread Muhammad Sajjad 
Dear user
I am interested to check how electric field gradient behaves when
external magnetic field is applied. My question is how can we apply
magnetic field in wien2k? I remember in soc calculation my choose some
magnetisation direction in case.inrob file. Is it magnetic field or what?
Can we apply magnetic field at some angle say H is making an angle of 32
degree with (100) axis as showmen below?

Thank you
M. Sajjad
KAUST, KSA.


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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Re: [Wien] Basic query like a beginner

2015-09-03 Thread Gavin Abo 

See comments below:

*For TiC* (I already posted this query few month ago and got a quick 
reply from Prof. Marks)


http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html

Reply from Prom Marks was

"You do not have a problem! The charge convergence is very sensitive 
to numerical issues, so using -cc 0.0001 demands a lot and is probably 
not a good idea"

I ran calculation via w2web and also with terminal with -cc 0.0001 (suggested 
in UG) or -ec 0.0001.
It conversed again in 14 cycles.

Any comment why it is not conversing at 11 iterations?


This should be simply because your calculation takes 14 cycles to 
satisfy your convergence criteria (-cc 0.0001 or -ec 0.0001).



I want it in with 11 iterations.


You could force it to stop in the 11th iteration by using the -i option 
(e.g., run_lapw -i 11 -cc 0.0001), but then it would not reach the 
convergence criteria (-cc 0.0001).


Not being able to reproduce 'exactly' the results ofthe examples like 
TiC in the userguide is normal.


The TiC calculation in the usersguide should be from one of the old 
WIEN2k versions.  It was also likely done using an old version of ifort/mkl.


The reason it converges in 14 instead of 11 cycles is likely because a 
combination of:


a. You might have slightly different input parameters somewhere.

b. Changes to the WIEN2k code (fixes and improvements have been made 
since then to programs like lapw1, lapw2, mixer [ 
http://www.wien2k.at/reg_user/updates/ ]; the examples might have been 
produced without the -in1ef switch behavior, but it is now coded to 
always use the -in1ef behavior [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08632.html 
]).


c. Numerical resultdifferences (from rounding errors) due to hardware 
and software (compiler and math libraries) [ 
https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list 
, https://software.intel.com/en-us/forums/topic/299617 , 
http://science.slashdot.org/story/13/07/28/137209/same-programs--different-computers--different-weather-forecasts 
].
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Re: [Wien] EFG dependence on magnetic field

2015-09-03 Thread Gavin Abo 
To apply external magnetic field Bext inside atomic sphere [1-3] and 
control its direction, see the section "Input for interaction with Bext 
(nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2 
usersguide [4].


[1] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html
[2] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html
[3] 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html

[4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

P.S. The image in your email that I received was broken (missing).

On 9/3/2015 2:06 PM, Muhammad Sajjad wrote:

Dear user
I am interested to check how electric field gradient behaves when 
external magnetic field is applied. My question is how can we apply 
magnetic field in wien2k? I remember in soc calculation my choose some 
magnetisation direction in case.inrob file. Is it magnetic field or 
what? Can we apply magnetic field at some angle say H is making an 
angle of 32 degree with (100) axis as showmen below?


Thank you
M. Sajjad
KAUST, KSA.


--
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.

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Re: [Wien] Basic query like a beginner

2015-09-03 Thread Dr. K. C. Bhamu 
Thank you very much Prof Gavin Abo for nice explanation.
Now, I got it.


Bhamu

On Fri, Sep 4, 2015 at 1:53 AM, Gavin Abo  wrote:

> See comments below:
>
> *For TiC* (I already posted this query few month ago and got a quick
> reply from Prof. Marks)
>
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12624.html
>
> Reply from Prom Marks was
>
> "You do not have a problem! The charge convergence is very sensitive to
> numerical issues, so using -cc 0.0001 demands a lot and is probably not a
> good idea"
>
> I ran calculation via w2web and also with terminal with -cc 0.0001 (suggested 
> in UG) or -ec 0.0001.
>
> It conversed again in 14 cycles.
>
>
> Any comment why it is not conversing at 11 iterations?
>
>
> This should be simply because your calculation takes 14 cycles to satisfy
> your convergence criteria (-cc 0.0001 or -ec 0.0001).
>
> I want it in with 11 iterations.
>
>
> You could force it to stop in the 11th iteration by using the -i option
> (e.g., run_lapw -i 11 -cc 0.0001), but then it would not reach the
> convergence criteria (-cc 0.0001).
>
> Not being able to reproduce 'exactly' the results of the examples like
> TiC in the userguide is normal.
>
> The TiC calculation in the usersguide should be from one of the old WIEN2k
> versions.  It was also likely done using an old version of ifort/mkl.
>
> The reason it converges in 14 instead of 11 cycles is likely because a
> combination of:
>
> a. You might have slightly different input parameters somewhere.
>
> b. Changes to the WIEN2k code (fixes and improvements have been made since
> then to programs like lapw1, lapw2, mixer [
> http://www.wien2k.at/reg_user/updates/ ]; the examples might have been
> produced without the -in1ef switch behavior, but it is now coded to always
> use the -in1ef behavior [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08632.html
> ]).
>
> c. Numerical result differences (from rounding errors) due to hardware
> and software (compiler and math libraries) [
> https://software.intel.com/en-us/articles/intel-composer-xe-2015-compilers-fixes-list
> , https://software.intel.com/en-us/forums/topic/299617 ,
> http://science.slashdot.org/story/13/07/28/137209/same-programs--different-computers--different-weather-forecasts
> ].
>
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> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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